User 66a5f86d7e
28-07-2010 09:41:32
In the Reactor, a H+ is one of the products, but in reaction , there is no H+, in product, there is a position ,but in the position window , it is the blank .
Why?
Thanks very much.
Best regards,
Yuan Wei
User 66a5f86d7e
28-07-2010 09:41:32
In the Reactor, a H+ is one of the products, but in reaction , there is no H+, in product, there is a position ,but in the position window , it is the blank .
Why?
Thanks very much.
Best regards,
Yuan Wei
ChemAxon e08c317633
29-07-2010 12:04:39
Please attach the reaction, the input reactants, the products you get, and the products you expect.
Zsolt
User 66a5f86d7e
30-07-2010 07:05:02
The reaction, reactants and products is in the attachment,
User 66a5f86d7e
02-08-2010 15:12:06
Please give an suggestion as soon as possible, I must reply the customer this Thursday.
Thanks very much.
Best regards,
Your sincere
YuanWei
ChemAxon e08c317633
02-08-2010 17:12:03
It's a bug.
If there are no explicit hydrogens in the input reactants, but there is a hydrogen addition/elimination in the reaction scheme, then explicit hydrogens are added temporarily to the reactants. At the end the temporary hydrogens are removed. If the product does not contain other atoms then temporary hydrogens, then they should not be removed.
We will fix this bug.
Workaround: add explicit hydrogens to your input reactants:
react -r rule.mrv "[H][C+]([H])C([H])([H])C([H])([H])[H]"
[H]C([H])=C([H])C([H])([H])[H]
[H+]
Zsolt
User 66a5f86d7e
03-08-2010 01:55:31
Please kindly tell me the exactly time.
ChemAxon e08c317633
04-08-2010 09:07:49
It will be fixed in JChem 5.4. There is no exact date for JChem 5.4 release yet, but it can be expected this autumn.
Zsolt
User 92023188f2
18-11-2010 01:17:44
| Zsolt wrote: |
It will be fixed in JChem 5.4. There is no exact date for JChem 5.4 release yet, but it can be expected this autumn. Zsolt |
Hi, Zsolt:
About this problem, would you please give us a solution as soon as possible? We do need Reactor give us the right result NOW!
Thanks!
dai zhenyu
ChemAxon e08c317633
18-11-2010 15:54:44
Hi Dai,
The workaround for this bug is adding explicit hydrogens to input reactants (as I mentioned it earlier).
Example :
$ react -r rule.mrv "CC[CH2+]" --standardize "addexplicitH" --standardize-products "removeExplicitH"
CC=C
[H+]
In the example explicit hydrogens are added to input reactants using the reactant standardizer, and explicit hydrogens are removed from the products using the product standardizer. Standardizer does not remove the lonely [H+]. Reactant and product standardizer is built-in feature in Reactor. Reactor GUI has the same features.
I hope this helps.
Zsolt